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103625-42-9 | Benzoic acid,4-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl]-
CAS No: 103625-42-9 Catalog No: AG007G8Y MDL No:
Product Description
Catalog Number:
AG007G8Y
Chemical Name:
Benzoic acid,4-[2-(3,4-dihydro-7-methoxy-4,4-dimethyl-1,3-dioxo-2(1H)-isoquinolinyl)ethyl]-
CAS Number:
103625-42-9
Molecular Formula:
C21H21NO5
Molecular Weight:
367.3951
IUPAC Name:
4-[2-(7-methoxy-4,4-dimethyl-1,3-dioxoisoquinolin-2-yl)ethyl]benzoic acid
InChI:
InChI=1S/C21H21NO5/c1-21(2)17-9-8-15(27-3)12-16(17)18(23)22(20(21)26)11-10-13-4-6-14(7-5-13)19(24)25/h4-9,12H,10-11H2,1-3H3,(H,24,25)
InChI Key:
DLRFBVBVVYGSDO-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)C(=O)N(C(=O)C2(C)C)CCc1ccc(cc1)C(=O)O
Properties
Complexity:
593
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
367.142g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
367.401g/mol
Monoisotopic Mass:
367.142g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
83.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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